[6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate

C25H23F2NO5S — CID 71812208

IUPAC[6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate
SMILESCS(=O)(=O)c1ccc(C(CCCCO[N+](=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H23F2NO5S/c1-34(31,32)23-15-9-18(10-16-23)24(4-2-3-17-33-28(29)30)25(19-5-11-21(26)12-6-19)20-7-13-22(27)14-8-20/h5-16H,2-4,17H2,1H3
InChIKeyVPZBWUSEDZAABB-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.71
Rot. Bonds10

About [6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate

[6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate (PubChem CID 71812208) has the molecular formula C25H23F2NO5S and a molecular weight of 487.52 g/mol. Its IUPAC name is [6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate.

Molecular Properties

Compound Name[6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate
PubChem CID71812208
Molecular FormulaC25H23F2NO5S
Molecular Weight487.52 g/mol
Exact Mass487.13
IUPAC Name[6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate
SMILESCS(=O)(=O)c1ccc(C(CCCCO[N+](=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H23F2NO5S/c1-34(31,32)23-15-9-18(10-16-23)24(4-2-3-17-33-28(29)30)25(19-5-11-21(26)12-6-19)20-7-13-22(27)14-8-20/h5-16H,2-4,17H2,1H3
InChIKeyVPZBWUSEDZAABB-UHFFFAOYSA-N
XLogP5.71
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate?
The IUPAC name of [6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate (CID 71812208) is [6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate.
What is the SMILES notation for [6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate?
The canonical SMILES for [6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate is CS(=O)(=O)c1ccc(C(CCCCO[N+](=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate?
The InChIKey is VPZBWUSEDZAABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO5S/c1-34(31,32)23-15-9-18(10-16-23)24(4-2-3-17-33-28(29)30)25(19-5-11-21(26)12-6-19)20-7-13-22(27)14-8-20/h5-16H,2-4,17H2,1H3.
What are the key properties of [6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate?
[6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate has a molecular weight of 487.52 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-enyl] nitrate is sourced from PubChem (CID 71812208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).